return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Energies of Hydrogen Bonds

MP2=FULL/6-31G(2df,p)

Dimer H Donor H Acceptor comment
H2OH2O water dimer H2O Water H2O Water

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -152.559735 -76.274333 -76.274333 0.011068 29.1  kJ mol-1
Vibrational zero point energy (cm-1) 9732 4515 4515 -702 -8.4  kJ mol-1
Total         20.7  kJ mol-1